dorsal/arxiv
View SchemaDevelopments for Reference--State One--Particle Density--Matrix Theory
| Authors | James P. Finley |
|---|---|
| Categories | |
| ArXiv ID | physics/0402059 |
| URL | https://arxiv.org/abs/physics/0402059 |
Abstract
Brueckner orbitals, and the density of the Brueckner reference-state, are shown to satify the same cusp condition -- involving the nuclear charges -- as natural- and Hartree--Fock-orbitals. Using the cusp condition, the density of a determinantal state can be used to determine the external potential, if the determinantal state is from either Hartee--Fock or Brueckner-orbital theory, as well as, determinant states obtained by many other formalisms that are defined by a one-body operator, if a portion of the one-body operator -- the portion not associated with the kinetic energy or external potential -- generates a well behaved function when acting on an occupied orbital. Using this relationship involving a determinant and its external potential, a variation of Reference--State One--Particle Density--Matrix Theory (physics/0308056) is formulated, where the trial wavefunctions are universal, in the Kohn-Sham sense, since they do not depend on the external potential. The resulting correlation-energy functionals, are also, universal, except for a relatively small term involving the portion of the expectation value of the external potential with the trial wavefunctions that appears beyond the first order. The same approximate energy functionals that were shown to be valid for the previous v-dependent, Reference--State One--Particle Density--Matrix Theory (physics/0308084), are shown to be valid for the current approach, except that the use of the LYP and Colle--Salvetti functional appear more natural within the current approach, since these functionals are universal ones. And since the BLYP and B3LYP functionals contain the LYP functional, these approaches are also better suited with the current approach.
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"abstract": "Brueckner orbitals, and the density of the Brueckner reference-state, are\nshown to satify the same cusp condition -- involving the nuclear charges -- as\nnatural- and Hartree--Fock-orbitals. Using the cusp condition, the density of a\ndeterminantal state can be used to determine the external potential, if the\ndeterminantal state is from either Hartee--Fock or Brueckner-orbital theory, as\nwell as, determinant states obtained by many other formalisms that are defined\nby a one-body operator, if a portion of the one-body operator -- the portion\nnot associated with the kinetic energy or external potential -- generates a\nwell behaved function when acting on an occupied orbital. Using this\nrelationship involving a determinant and its external potential, a variation of\nReference--State One--Particle Density--Matrix Theory (physics/0308056) is\nformulated, where the trial wavefunctions are universal, in the Kohn-Sham\nsense, since they do not depend on the external potential. The resulting\ncorrelation-energy functionals, are also, universal, except for a relatively\nsmall term involving the portion of the expectation value of the external\npotential with the trial wavefunctions that appears beyond the first order. The\nsame approximate energy functionals that were shown to be valid for the\nprevious v-dependent, Reference--State One--Particle Density--Matrix Theory\n(physics/0308084), are shown to be valid for the current approach, except that\nthe use of the LYP and Colle--Salvetti functional appear more natural within\nthe current approach, since these functionals are universal ones. And since the\nBLYP and B3LYP functionals contain the LYP functional, these approaches are\nalso better suited with the current approach.",
"arxiv_id": "physics/0402059",
"authors": [
"James P. Finley"
],
"categories": [
"physics.chem-ph"
],
"title": "Developments for Reference--State One--Particle Density--Matrix Theory",
"url": "https://arxiv.org/abs/physics/0402059"
},
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